N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide

C23H25N3O2 — CID 110384474

IUPACN-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc4c5c(c3)CC(=O)N5CC4)cc2)CC1
InChIInChI=1S/C23H25N3O2/c1-15-6-9-25(10-7-15)20-4-2-19(3-5-20)24-23(28)18-12-16-8-11-26-21(27)14-17(13-18)22(16)26/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,28)
InChIKeyXXSNVRPHXMLOGN-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.62
Rot. Bonds3

About N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide

N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide (PubChem CID 110384474) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
PubChem CID110384474
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc4c5c(c3)CC(=O)N5CC4)cc2)CC1
InChIInChI=1S/C23H25N3O2/c1-15-6-9-25(10-7-15)20-4-2-19(3-5-20)24-23(28)18-12-16-8-11-26-21(27)14-17(13-18)22(16)26/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,28)
InChIKeyXXSNVRPHXMLOGN-UHFFFAOYSA-N
XLogP3.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide (CID 110384474) is N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide is CC1CCN(c2ccc(NC(=O)c3cc4c5c(c3)CC(=O)N5CC4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide?
The InChIKey is XXSNVRPHXMLOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-6-9-25(10-7-15)20-4-2-19(3-5-20)24-23(28)18-12-16-8-11-26-21(27)14-17(13-18)22(16)26/h2-5,12-13,15H,6-11,14H2,1H3,(H,24,28).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide?
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide is sourced from PubChem (CID 110384474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).